2-[[1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-formamidohexanoic acid

C15H21N3O7 — CID 146884780

IUPAC2-[[1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-formamidohexanoic acid
SMILESO=CNCCCCC(NC(=O)NC(Cc1ccco1)C(=O)O)C(=O)O
InChIInChI=1S/C15H21N3O7/c19-9-16-6-2-1-5-11(13(20)21)17-15(24)18-12(14(22)23)8-10-4-3-7-25-10/h3-4,7,9,11-12H,1-2,5-6,8H2,(H,16,19)(H,20,21)(H,22,23)(H2,17,18,24)
InChIKeySVORUWJIFXZYQV-UHFFFAOYSA-N
MW355.35 g/mol
LogP-0.06
Rot. Bonds12

About 2-[[1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-formamidohexanoic acid

2-[[1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-formamidohexanoic acid (PubChem CID 146884780) has the molecular formula C15H21N3O7 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-[[1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-formamidohexanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-formamidohexanoic acid
PubChem CID146884780
Molecular FormulaC15H21N3O7
Molecular Weight355.35 g/mol
Exact Mass355.14
IUPAC Name2-[[1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-formamidohexanoic acid
SMILESO=CNCCCCC(NC(=O)NC(Cc1ccco1)C(=O)O)C(=O)O
InChIInChI=1S/C15H21N3O7/c19-9-16-6-2-1-5-11(13(20)21)17-15(24)18-12(14(22)23)8-10-4-3-7-25-10/h3-4,7,9,11-12H,1-2,5-6,8H2,(H,16,19)(H,20,21)(H,22,23)(H2,17,18,24)
InChIKeySVORUWJIFXZYQV-UHFFFAOYSA-N
XLogP-0.06
TPSA157.97 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid
CID 61471226
2-(ethoxycarbonylamino)-3-(furan-2-yl)propanoic acid
CID 68697822
N-[3-(furan-2-yl)propyl]formamide
CID 87322197
(2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid
CID 57016969
(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107825520
2-(furan-2-ylmethylcarbamoylamino)pentanoic acid
CID 61188799
2-(furan-2-ylmethylcarbamoylamino)pentanedioic acid
CID 61189328
(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734631
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
CID 938813
4-amino-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 61471638
(2S)-6-formamido-2-[[(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoic acid
CID 102485172

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-formamidohexanoic acid?
The IUPAC name of 2-[[1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-formamidohexanoic acid (CID 146884780) is 2-[[1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-formamidohexanoic acid.
What is the SMILES notation for 2-[[1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-formamidohexanoic acid?
The canonical SMILES for 2-[[1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-formamidohexanoic acid is O=CNCCCCC(NC(=O)NC(Cc1ccco1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-formamidohexanoic acid?
The InChIKey is SVORUWJIFXZYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O7/c19-9-16-6-2-1-5-11(13(20)21)17-15(24)18-12(14(22)23)8-10-4-3-7-25-10/h3-4,7,9,11-12H,1-2,5-6,8H2,(H,16,19)(H,20,21)(H,22,23)(H2,17,18,24).
What are the key properties of 2-[[1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-formamidohexanoic acid?
2-[[1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-formamidohexanoic acid has a molecular weight of 355.35 g/mol, XLogP of -0.06, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-2-(furan-2-yl)ethyl]carbamoylamino]-6-formamidohexanoic acid is sourced from PubChem (CID 146884780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).